Putative EBV LMP1 Agretope on Docking HLA A*02:07 Pit towards Mining Agretope Complex Executive

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Title:	Putative EBV LMP1 Agretope on Docking HLA A02:07 Pit towards Mining Agretope Complex Executive 演算EB病毒LMP1聚型結構疊合人類白血球抗原A02:07凹槽進而礦採聚型結構複體執行分子
Authors:	張春梵(Chang, Chun-Fan) 范振杰(Fan, Chen-Chieh) 林泰元(Ling, Thai-Yen) 朱學亭(Chu, Hsueh-Ting) 傅新民(Fu, Hsin-Ming) 高成炎(Kao, Cheng-Yan)
Contributors:	農學院
Keywords:	Cell-mediated immunity class I human leukocyte antigen latent-infection membrane protein 1 agretope agretope complex executive 細胞免疫第一類人類白血球抗原潛伏感染膜蛋白甲聚型結構聚型結構複體執行分子
Date:	2021-06-01
Issue Date:	2023-02-10 11:14:16 (UTC+8)
Abstract:	Motivation: With mutating Epstein-Barr virus (EBV) genome at poor antigen epitopes for antibody-mediated immunity and at duo epitopes-agretopes for cell-mediated immunity among EBV latent infection membrane protein 1 and 2 (LMP1/2) and EBV nuclear antigen (EBNA), the oncogenesis of nasopharyngeal carcinoma (NPC) with EBV could exert both proliferation advantage from likely mutated LMP1 and immune evasion from likely ethnic human leukocyte antigen (HLA) difference. Reported NPC cases revealed high incidences of NPC-related LMP1 (NLMP1) to A02:07 class I HLA (HLA1) in Taiwan population. We simulated the omega-shape NLMP1-related nona-peptide (NLMP1np) structures on docking A02:07 pit structure towards mining agretope complex executive (Ace) among in silica drug structures as of twin adhesive between structures of NLMP1np agretope and A02:07 pit. Results: Our implemented bio-mimicry peptide design algorithm (bmPDA) designed the omega-shape nona-peptide structures with bulge-stemside epitope and anchor-rootside agretope from LMP-1 and NLMP-1 segments for docking verified HLA1 pit structures of both Caucasian A02:01 and Taiwan A02:07. The result revealed weakened binding affinity (BAff) of virtual docking free energy for likely immune evasion with A02:07 and NLMP1np at initial amino acid positions of 35, 86, 92, 142, 147, and 166. In that, our bmPDA tool mined Ace candidates in FDA-approval drugs by better BAff with Alprostadil, Benzonatate, Entecavir, Famotidine, and Nizatidine towards being an in vivo twin adhesive between verified A02:07 pit and weak putative NLMP-1np agretope. 動機：鼻咽癌（NPC）相關的EBV病毒癌化過程可能展現EBV病毒潛伏感染膜蛋白甲（LMP1）的增生優勢，以及源自人類白血球抗原（HLA）族裔差異的免疫脫逃或可經由EBV病毒基因組突變於潛伏感染膜蛋白甲／乙（LMP1／2）與EBV病毒胞核抗原（EBNA），導致抗體免疫的弱勢抗原表型以及細胞免疫的表型聚型。鼻咽癌案例報告透露高發生率存在於鼻咽癌相關潛伏感染膜蛋白甲（NLMP1）與台灣族群A02:07第一類人類白血球抗原。本項研究報告演算奧美伽（omega）外形鼻咽癌相關潛伏感染膜蛋白甲的九胜肽（NLMP1np）聚型結構，疊合A02:07人類白血球抗原凹槽，再礦採藥物虛擬資訊的聚型結構複體執行分子（Ace）作為體內雙面膠合聚型暨凹槽結構。結果：本項研究實作的倣生胜肽結構設計演算法（bmPDA），對於源自鼻咽癌無關與相關的潛伏感染膜蛋白甲（LMP1／NLMP1）蛋白質片段，計算具備莖側突頂表型與根側錨定聚型的奧美伽（omega）外形九胜肽聚型結構，再行疊合皆已經過確證結構資訊的歐美族群A02:01與台灣族群A02:07人類白血球抗原凹槽。本項研究報告顯示可能導致免疫脫逃的虛擬疊合自由能黏結親和力（BAff）減弱，可於人類白血球抗原HLAA02:07凹槽結構與鼻咽癌相關潛伏感染膜蛋白甲的九胜肽（NLMP1np）聚型結構組合，此類九胜肽包括35，86，92，142，147，與166等起始氨基酸位置的演算片段結構。由此，本項倣生胜肽結構設計演算法（bmPDA）再於美國食品藥物管理局（FDA）核准藥物的虛擬資訊結構資料庫，礦採候選聚型結構複體執行分子（Ace）包括Alprostadil，Benzonatate，Entecavir，Famotidine，與Nizatidine等，顯著增進演算黏結親和力（BAff）經由體內雙面膠合A*02:07確證凹槽結構暨NLMP1np演算聚型結構。
Relation:	華岡農科學報； 47期 (2021 / 06 / 01) ， P65 - 81
Appears in Collections:	[College of Agriculture] Hwa Kang journal of Agriculture

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